#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/94/2009400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009400
loop_
_publ_author_name
'Clegg, William'
'Birkby, Sara L.'
'Banister, Arthur J.'
'Rawson, Jeremy M.'
'Wait, Simon, T.'
'Rizkallah, Pierre'
'Harding, Marjorie M.'
'Blake, Alexander J.'
_publ_section_title
;
 Structures of [PhCNSSN]₂[Pt(mnt)₂] and
 [(p-ClC₆H₄CNSSN)₂Cl][Pt(mnt)₂] (mnt =
 maleonitriledithiolato ligand)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              28
_journal_page_last               33
_journal_paper_doi               10.1107/S0108270193006651
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[(p- Cl C6 H4 C N S S N)2 Cl] [Pt (mnt)2 ]'
_chemical_formula_sum            'C22 H8 Cl3 N8 Pt S8'
_chemical_formula_weight         942.28
_chemical_name_systematic
;bis[4-(4-chlorophenyl)-1,2-dithia-3,5-diazolinium]chloride
 bis(maleonitriledithiolato)platinum
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.545(2)
_cell_length_b                   33.147(4)
_cell_length_c                   13.7560(10)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      17.90
_cell_measurement_theta_min      16.23
_cell_volume                     6137.4(13)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL92 and local programs'
_computing_structure_refinement  SHELXL92
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'ω/θ scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8412
_diffrn_reflns_theta_max         55.06
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.326
_exptl_absorpt_correction_T_max  0.067
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   'empirical (SHELXTL/PC)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[s^2^(Fo^2^) + ( 0.1264P)^2^ + 8.6971P] where P =
 (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1865
_refine_ls_wR_factor_obs         0.1594
_reflns_number_observed          5703
_reflns_number_total             7622
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1046.cif
_cod_data_source_block           plato3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Pt1 0.23366(3) 0.07614(2) 0.28833(4) 0.0772(3) Uani d . 1 . Pt
S11 0.3953(2) 0.09386(10) 0.3135(3) 0.092(2) Uani d . 1 . S
S12 0.1900(2) 0.14090(10) 0.3124(3) 0.085(2) Uani d . 1 . S
S13 0.0721(2) 0.05725(10) 0.2702(3) 0.083(2) Uani d . 1 . S
S14 0.2779(2) 0.01206(11) 0.2579(3) 0.094(2) Uani d . 1 . S
C11 0.3919(8) 0.1444(4) 0.3333(9) 0.081(6) Uani d . 1 . C
C12 0.3037(9) 0.1658(3) 0.3334(10) 0.079(7) Uani d . 1 . C
C13 0.0774(8) 0.0076(4) 0.2482(9) 0.076(6) Uani d . 1 . C
C14 0.1655(9) -0.0124(4) 0.2385(11) 0.087(7) Uani d . 1 . C
C15 0.4830(11) 0.1654(4) 0.3576(11) 0.093(9) Uani d . 1 . C
C16 0.3009(9) 0.2074(4) 0.3448(10) 0.085(8) Uani d . 1 . C
C17 -0.0149(11) -0.0152(4) 0.2338(10) 0.086(9) Uani d . 1 . C
C18 0.1700(10) -0.0534(4) 0.2157(12) 0.098(8) Uani d . 1 . C
N15 0.5574(10) 0.1815(4) 0.3789(11) 0.112(8) Uani d . 1 . N
N16 0.3002(9) 0.2422(4) 0.3529(11) 0.108(8) Uani d . 1 . N
N17 -0.0895(9) -0.0331(4) 0.2247(9) 0.102(7) Uani d . 1 . N
N18 0.1727(12) -0.0877(5) 0.1953(16) 0.158(11) Uani d . 1 . N
Pt2 0.5 0.0 0.0 0.0731(4) Uani d S 1 . Pt
S21 0.6587(2) 0.02055(9) -0.0045(3) 0.083(2) Uani d . 1 . S
S22 0.4640(2) 0.05987(9) 0.0669(3) 0.082(2) Uani d . 1 . S
C21 0.6578(8) 0.0666(4) 0.0455(9) 0.078(7) Uani d . 1 . C
C22 0.5758(8) 0.0849(3) 0.0751(9) 0.073(6) Uani d . 1 . C
C23 0.7518(10) 0.0891(4) 0.0587(11) 0.087(8) Uani d . 1 . C
C24 0.5769(9) 0.1251(4) 0.1109(11) 0.087(7) Uani d . 1 . C
N23 0.8249(10) 0.1052(4) 0.0706(12) 0.121(8) Uani d . 1 . N
N24 0.5786(9) 0.1571(4) 0.1366(10) 0.102(8) Uani d . 1 . N
Pt3 0.0 0.0 0.5 0.0743(4) Uani d S 1 . Pt
S31 -0.1617(2) -0.01749(10) 0.4680(3) 0.082(2) Uani d . 1 . S
S32 0.0433(2) -0.06573(9) 0.4901(3) 0.083(2) Uani d . 1 . S
C31 -0.1584(8) -0.0682(4) 0.4574(9) 0.072(6) Uani d . 1 . C
C32 -0.0706(9) -0.0896(3) 0.4656(9) 0.077(7) Uani d . 1 . C
C33 -0.2503(10) -0.0891(4) 0.4344(9) 0.080(9) Uani d . 1 . C
C34 -0.0653(9) -0.1321(4) 0.4599(11) 0.090(7) Uani d . 1 . C
N33 -0.3252(8) -0.1047(4) 0.4146(10) 0.103(6) Uani d . 1 . N
N34 -0.0614(10) -0.1668(4) 0.4587(11) 0.110(9) Uani d . 1 . N
S41 0.1581(3) 0.06027(10) 0.0047(3) 0.090(2) Uani d . 1 . S
S42 0.0276(2) 0.08437(10) 0.0296(3) 0.090(2) Uani d . 1 . S
N41 0.2188(7) 0.1012(3) 0.0217(8) 0.084(6) Uani d . 1 . N
N42 0.0682(7) 0.1285(3) 0.0478(9) 0.086(6) Uani d . 1 . N
C41 0.1656(8) 0.1330(3) 0.0437(9) 0.074(6) Uani d . 1 . C
C42 0.2126(9) 0.1729(4) 0.0594(10) 0.083(8) Uani d . 1 . C
C43 0.1560(11) 0.2071(4) 0.0616(11) 0.092(9) Uani d . 1 . C
H43 0.0879(11) 0.2047(4) 0.0530(11) 0.111 Uiso calc R 1 . H
C44 0.1970(11) 0.2445(4) 0.0763(12) 0.099(10) Uani d . 1 . C
H44 0.1576(11) 0.2670(4) 0.0771(12) 0.119 Uiso calc R 1 . H
C45 0.2993(12) 0.2476(4) 0.0897(12) 0.099(11) Uani d . 1 . C
C46 0.3596(11) 0.2144(5) 0.0910(12) 0.104(8) Uani d . 1 . C
H46 0.4275(11) 0.2171(5) 0.1021(12) 0.124 Uiso calc R 1 . H
C47 0.3155(9) 0.1758(4) 0.0748(11) 0.095(8) Uani d . 1 . C
H47 0.3545(9) 0.1531(4) 0.0745(11) 0.113 Uiso calc R 1 . H
Cl4 0.3555(4) 0.29412(12) 0.1088(4) 0.133(4) Uani d . 1 . Cl
S51 0.5731(2) 0.00935(9) 0.2816(3) 0.084(2) Uani d . 1 . S
S52 0.7045(2) -0.00714(9) 0.2397(3) 0.084(2) Uani d . 1 . S
N51 0.5179(7) -0.0325(3) 0.2549(8) 0.081(6) Uani d . 1 . N
N52 0.6696(7) -0.0512(3) 0.2045(8) 0.084(6) Uani d . 1 . N
C51 0.5742(9) -0.0596(4) 0.2159(9) 0.080(7) Uani d . 1 . C
C52 0.5325(9) -0.0998(3) 0.1892(9) 0.077(7) Uani d . 1 . C
C53 0.5942(11) -0.1314(4) 0.1706(11) 0.095(8) Uani d . 1 . C
H53 0.6616(11) -0.1273(4) 0.1728(11) 0.114 Uiso calc R 1 . H
C54 0.5542(12) -0.1698(4) 0.1484(11) 0.102(12) Uani d . 1 . C
H54 0.5940(12) -0.1914(4) 0.1369(11) 0.122 Uiso calc R 1 . H
C55 0.4538(11) -0.1736(4) 0.1448(11) 0.096(10) Uani d . 1 . C
C56 0.3940(11) -0.1428(4) 0.1607(11) 0.099(8) Uani d . 1 . C
H56 0.3265(11) -0.1468(4) 0.1567(11) 0.119 Uiso calc R 1 . H
C57 0.4322(9) -0.1059(4) 0.1824(10) 0.084(7) Uani d . 1 . C
H57 0.3906(9) -0.0848(4) 0.1928(10) 0.100 Uiso calc R 1 . H
Cl5 0.4058(4) -0.22249(12) 0.1218(4) 0.135(4) Uani d . 1 . Cl
S61 0.8796(2) 0.13224(9) 0.3103(3) 0.091(2) Uani d . 1 . S
S62 0.7519(2) 0.16001(10) 0.3309(3) 0.092(2) Uani d . 1 . S
N61 0.9439(7) 0.1725(3) 0.3126(9) 0.089(6) Uani d . 1 . N
N62 0.7975(8) 0.2044(3) 0.3356(9) 0.088(6) Uani d . 1 . N
C61 0.8941(9) 0.2067(4) 0.3264(9) 0.078(8) Uani d . 1 . C
C62 0.9432(9) 0.2462(4) 0.3240(10) 0.085(8) Uani d . 1 . C
C63 0.8909(11) 0.2805(4) 0.3423(11) 0.096(9) Uani d . 1 . C
H63 0.8275(11) 0.2784(4) 0.3599(11) 0.115 Uiso calc R 1 . H
C64 0.9339(11) 0.3179(4) 0.3341(11) 0.098(10) Uani d . 1 . C
H64 0.8987(11) 0.3410(4) 0.3443(11) 0.117 Uiso calc R 1 . H
C65 1.0306(11) 0.3205(4) 0.3104(10) 0.093(10) Uani d . 1 . C
C66 1.0830(11) 0.2858(4) 0.2932(12) 0.104(9) Uani d . 1 . C
H66 1.1464(11) 0.2876(4) 0.2758(12) 0.125 Uiso calc R 1 . H
C67 1.0398(9) 0.2482(4) 0.3023(12) 0.096(8) Uani d . 1 . C
H67 1.0752(9) 0.2250(4) 0.2940(12) 0.115 Uiso calc R 1 . H
Cl6 1.0838(3) 0.36745(11) 0.2975(3) 0.111(3) Uani d . 1 . Cl
S71 0.6621(3) 0.05988(11) 0.5436(4) 0.106(2) Uani d . 1 . S
S72 0.5289(2) 0.08380(10) 0.5535(3) 0.093(2) Uani d . 1 . S
N71 0.7211(8) 0.1009(3) 0.5656(10) 0.103(7) Uani d . 1 . N
N72 0.5699(8) 0.1277(3) 0.5778(10) 0.096(7) Uani d . 1 . N
C71 0.6679(9) 0.1333(4) 0.5807(9) 0.078(8) Uani d . 1 . C
C72 0.7123(9) 0.1725(4) 0.5934(9) 0.081(8) Uani d . 1 . C
C73 0.6545(11) 0.2058(4) 0.6078(11) 0.095(8) Uani d . 1 . C
H73 0.5890(11) 0.2024(4) 0.6179(11) 0.114 Uiso calc R 1 . H
C74 0.6940(11) 0.2441(4) 0.6071(11) 0.099(10) Uani d . 1 . C
H74 0.6544(11) 0.2662(4) 0.6138(11) 0.118 Uiso calc R 1 . H
C75 0.7930(12) 0.2490(4) 0.5964(11) 0.094(10) Uani d . 1 . C
C76 0.8541(11) 0.2165(4) 0.5846(11) 0.097(8) Uani d . 1 . C
H76 0.9199(11) 0.2201(4) 0.5758(11) 0.116 Uiso calc R 1 . H
C77 0.8129(9) 0.1783(4) 0.5864(11) 0.090(8) Uani d . 1 . C
H77 0.8532(9) 0.1561(4) 0.5828(11) 0.109 Uiso calc R 1 . H
Cl7 0.8412(4) 0.29713(11) 0.5890(3) 0.114(3) Uani d . 1 . Cl
Cl8 0.5 0.0 0.5 0.112(4) Uani d S 1 . Cl
Cl9 0.0 0.0 0.0 0.122(6) Uani d S 1 . Cl
Cl10 0.7155(3) 0.07454(10) 0.3188(3) 0.110(3) Uani d . 1 . Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;International Tables for Crystallography (1992, Vol C, Tables 4.2.6.8 and
 6.1.1.4
;
H H 0.0000 0.0000
;International Tables for Crystallography (1992, Vol C, Tables 4.2.6.8 and
 6.1.1.4
;
N N 0.0311 0.0180
;International Tables for Crystallography (1992, Vol C, Tables 4.2.6.8 and
 6.1.1.4
;
S S 0.3331 0.5567
;International Tables for Crystallography (1992, Vol C, Tables 4.2.6.8 and
 6.1.1.4
;
Cl Cl 0.3639 0.7018
;International Tables for Crystallography (1992, Vol C, Tables 4.2.6.8 and
 6.1.1.4
;
Pt Pt -4.5932 6.9264
;International Tables for Crystallography (1992, Vol C, Tables 4.2.6.8 and
 6.1.1.4
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S11 Pt1 S14 . . 90.01(12) yes
S11 Pt1 S12 . . 89.76(12) yes
S14 Pt1 S12 . . 177.70(14) yes
S11 Pt1 S13 . . 177.38(13) yes
S14 Pt1 S13 . . 89.58(12) yes
S12 Pt1 S13 . . 90.76(12) yes
C11 S11 Pt1 . . 103.8(4) yes
C12 S12 Pt1 . . 103.5(4) yes
C13 S13 Pt1 . . 103.4(4) yes
C14 S14 Pt1 . . 102.9(5) yes
C12 C11 C15 . . 118.1(12) yes
C12 C11 S11 . . 122.9(9) yes
C15 C11 S11 . . 118.8(9) yes
C16 C12 C11 . . 122.8(11) yes
C16 C12 S12 . . 117.1(9) yes
C11 C12 S12 . . 120.1(9) yes
C14 C13 C17 . . 118.3(11) yes
C14 C13 S13 . . 122.8(9) yes
C17 C13 S13 . . 118.8(9) yes
C13 C14 C18 . . 123.2(12) yes
C13 C14 S14 . . 121.1(10) yes
C18 C14 S14 . . 115.7(10) yes
N15 C15 C11 . . 178.0(16) yes
N16 C16 C12 . . 178.5(15) yes
N17 C17 C13 . . 178.1(14) yes
N18 C18 C14 . . 179.0(18) yes
S21 Pt2 S21 . 3_655 180.0 ?
S21 Pt2 S22 . . 89.77(11) yes
S21 Pt2 S22 3_655 . 90.24(11) ?
S21 Pt2 S22 . 3_655 90.23(11) ?
S21 Pt2 S22 3_655 3_655 89.76(11) ?
S22 Pt2 S22 . 3_655 180.0 ?
C21 S21 Pt2 . . 102.2(4) yes
C22 S22 Pt2 . . 102.8(4) yes
C22 C21 C23 . . 117.4(11) yes
C22 C21 S21 . . 124.8(9) yes
C23 C21 S21 . . 117.9(9) yes
C21 C22 C24 . . 122.8(11) yes
C21 C22 S22 . . 120.4(9) yes
C24 C22 S22 . . 116.8(9) yes
N23 C23 C21 . . 177.7(16) yes
N24 C24 C22 . . 178.0(16) yes
S31 Pt3 S31 . 3_556 180.0 ?
S31 Pt3 S32 . 3_556 90.38(11) ?
S31 Pt3 S32 3_556 3_556 89.62(11) ?
S31 Pt3 S32 . . 89.62(11) yes
S31 Pt3 S32 3_556 . 90.38(11) ?
S32 Pt3 S32 3_556 . 180.0 ?
C31 S31 Pt3 . . 103.7(4) yes
C32 S32 Pt3 . . 102.7(4) yes
C32 C31 C33 . . 119.5(11) yes
C32 C31 S31 . . 122.4(9) yes
C33 C31 S31 . . 118.1(8) yes
C31 C32 C34 . . 123.8(11) yes
C31 C32 S32 . . 121.5(9) yes
C34 C32 S32 . . 114.6(9) yes
N33 C33 C31 . . 177.8(13) yes
N34 C34 C32 . . 177.6(17) yes
N41 S41 S42 . . 94.9(4) yes
N42 S42 S41 . . 95.6(4) yes
C41 N41 S41 . . 115.2(8) yes
C41 N42 S42 . . 115.3(8) yes
N41 C41 N42 . . 118.9(10) yes
N41 C41 C42 . . 120.6(10) ?
N42 C41 C42 . . 120.4(10) ?
C43 C42 C47 . . 119.5(12) ?
C43 C42 C41 . . 120.8(11) ?
C47 C42 C41 . . 119.6(11) ?
C42 C43 C44 . . 122.3(13) ?
C43 C44 C45 . . 118.3(13) ?
C46 C45 C44 . . 121.9(13) ?
C46 C45 Cl4 . . 117.6(12) ?
C44 C45 Cl4 . . 120.4(12) ?
C45 C46 C47 . . 118.9(13) ?
C42 C47 C46 . . 118.9(13) ?
N51 S51 S52 . . 95.9(4) yes
N52 S52 S51 . . 95.4(4) yes
C51 N51 S51 . . 113.9(9) yes
C51 N52 S52 . . 114.1(8) yes
N51 C51 N52 . . 120.6(11) yes
N51 C51 C52 . . 119.3(11) ?
N52 C51 C52 . . 120.1(11) ?
C57 C52 C53 . . 119.4(12) ?
C57 C52 C51 . . 120.1(11) ?
C53 C52 C51 . . 120.5(11) ?
C52 C53 C54 . . 120.1(13) ?
C55 C54 C53 . . 116.9(14) ?
C56 C55 C54 . . 123.0(13) ?
C56 C55 Cl5 . . 120.9(12) ?
C54 C55 Cl5 . . 116.1(12) ?
C55 C56 C57 . . 120.3(13) ?
C56 C57 C52 . . 120.3(12) ?
N61 S61 S62 . . 95.2(4) yes
N62 S62 S61 . . 95.3(4) yes
C61 N61 S61 . . 115.4(9) yes
C61 N62 S62 . . 115.6(9) yes
N62 C61 N61 . . 118.5(11) yes
N62 C61 C62 . . 120.5(11) ?
N61 C61 C62 . . 120.8(11) ?
C67 C62 C63 . . 121.4(12) ?
C67 C62 C61 . . 119.4(12) ?
C63 C62 C61 . . 119.1(12) ?
C62 C63 C64 . . 119.8(14) ?
C63 C64 C65 . . 119.5(13) ?
C66 C65 C64 . . 120.2(13) ?
C66 C65 Cl6 . . 120.2(12) ?
C64 C65 Cl6 . . 119.6(11) ?
C65 C66 C67 . . 120.1(14) ?
C62 C67 C66 . . 118.9(13) ?
N71 S71 S72 . . 94.9(4) yes
N72 S72 S71 . . 94.7(4) yes
C71 N71 S71 . . 117.0(10) yes
C71 N72 S72 . . 117.4(9) yes
N71 C71 N72 . . 116.0(11) yes
N71 C71 C72 . . 121.7(11) ?
N72 C71 C72 . . 122.2(11) ?
C73 C72 C77 . . 118.4(12) ?
C73 C72 C71 . . 120.3(12) ?
C77 C72 C71 . . 121.2(12) ?
C72 C73 C74 . . 120.5(14) ?
C75 C74 C73 . . 119.7(14) ?
C74 C75 C76 . . 121.6(13) ?
C74 C75 Cl7 . . 119.7(12) ?
C76 C75 Cl7 . . 118.6(12) ?
C77 C76 C75 . . 117.7(13) ?
C76 C77 C72 . . 121.8(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 S11 . 2.256(3) yes
Pt1 S14 . 2.259(3) yes
Pt1 S12 . 2.261(3) yes
Pt1 S13 . 2.263(3) yes
S11 C11 . 1.698(13) yes
S12 C12 . 1.743(12) yes
S13 C13 . 1.675(13) yes
S14 C14 . 1.719(12) yes
C11 C12 . 1.391(16) yes
C11 C15 . 1.424(19) yes
C12 C16 . 1.388(18) yes
C13 C14 . 1.386(17) yes
C13 C17 . 1.456(19) yes
C14 C18 . 1.397(19) yes
C15 N15 . 1.149(17) yes
C16 N16 . 1.159(16) yes
C17 N17 . 1.166(17) yes
C18 N18 . 1.175(18) yes
Pt2 S21 . 2.263(3) yes
Pt2 S21 3_655 2.263(3) ?
Pt2 S22 . 2.264(3) yes
Pt2 S22 3_655 2.264(3) ?
S21 C21 . 1.675(13) yes
S22 C22 . 1.719(12) yes
C21 C22 . 1.367(17) yes
C21 C23 . 1.469(18) yes
C22 C24 . 1.420(18) yes
C23 N23 . 1.120(16) yes
C24 N24 . 1.118(15) yes
Pt3 S31 . 2.261(3) yes
Pt3 S31 3_556 2.261(3) ?
Pt3 S32 3_556 2.264(3) ?
Pt3 S32 . 2.264(3) yes
S31 C31 . 1.689(12) yes
S32 C32 . 1.733(12) yes
C31 C32 . 1.378(16) yes
C31 C33 . 1.428(18) yes
C32 C34 . 1.415(18) yes
C33 N33 . 1.145(16) yes
C34 N34 . 1.150(17) yes
S41 N41 . 1.591(11) yes
S41 S42 . 2.004(5) yes
S42 N42 . 1.573(11) yes
N41 C41 . 1.329(15) yes
N42 C41 . 1.335(15) yes
C41 C42 . 1.473(17) ?
C42 C43 . 1.371(18) ?
C42 C47 . 1.390(18) ?
C43 C44 . 1.364(19) ?
C44 C45 . 1.38(2) ?
C45 C46 . 1.37(2) ?
C45 Cl4 . 1.726(14) ?
C46 C47 . 1.419(19) ?
S51 N51 . 1.600(10) yes
S51 S52 . 2.007(5) yes
S52 N52 . 1.595(10) yes
N51 C51 . 1.328(15) yes
N52 C51 . 1.348(16) yes
C51 C52 . 1.477(17) ?
C52 C57 . 1.366(17) ?
C52 C53 . 1.383(18) ?
C53 C54 . 1.402(19) ?
C54 C55 . 1.36(2) ?
C55 C56 . 1.34(2) ?
C55 Cl5 . 1.761(13) ?
C56 C57 . 1.348(18) ?
S61 N61 . 1.592(11) yes
S61 S62 . 2.006(5) yes
S62 N62 . 1.593(11) yes
N61 C61 . 1.345(16) yes
N62 C61 . 1.330(16) yes
C61 C62 . 1.469(18) ?
C62 C67 . 1.376(18) ?
C62 C63 . 1.376(19) ?
C63 C64 . 1.381(19) ?
C64 C65 . 1.39(2) ?
C65 C66 . 1.39(2) ?
C65 Cl6 . 1.732(14) ?
C66 C67 . 1.388(19) ?
S71 N71 . 1.590(12) yes
S71 S72 . 1.988(5) yes
S72 N72 . 1.578(12) yes
N71 C71 . 1.323(15) yes
N72 C71 . 1.336(16) yes
C71 C72 . 1.434(18) ?
C72 C73 . 1.380(18) ?
C72 C77 . 1.389(18) ?
C73 C74 . 1.377(19) ?
C74 C75 . 1.38(2) ?
C75 C76 . 1.38(2) ?
C75 Cl7 . 1.730(14) ?
C76 C77 . 1.385(19) ?
